Molecule

ID:3494

General Information
Structure
MolImage
Molecular Formula
C₃₅H₂₅N₉O₂₂S₆
Molecular Mass
1116.0101
Exact Mass
1114.94383949
Charge
0
InChI
InChI=1S/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/b43-41+,44-42+
InChIKey
PJONDRDKCIFXDA-CHQNLTHESA-N
Canonic Smiles
Oc1ccc(cc1/N=N/c1c(O)c2ccc(c(c2cc1S(=O)(=O)O)S(=O)(=O)O)Nc1ncnc(n1)Nc1ccc2c(c1S(=O)(=O)O)cc(c(c2O)/N=N/c1cc(ccc1O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
Isomeric Smiles
Oc1ccc(cc1/N=N/c1c(O)c2ccc(Nc3nc(Nc4c(c5c(cc4)c(O)c(/N=N/c4cc(ccc4O)S(=O)(=O)O)c(c5)S(=O)(=O)O)S(=O)(=O)O)ncn3)c(c2cc1S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-10.42
LogD (pH = 5.5)
-9.52
Log P
4.76
Rotatable Bonds
14
H Donor
12
H Acceptors
31
Lipinski's Rule of Five
false
Acid pKa
-3.67
Polar Surface Area
519.31
Polarizability
99.56
Molar Refractivity
252.58
LOG S
-3.55
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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